2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

C24H29N2O3P — CID 144885475

IUPAC2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(C4=CCC(N(C)C)CC4)C=CC3P2)cc1OC
InChIInChI=1S/C24H29N2O3P/c1-25(2)19-9-5-16(6-10-19)18-8-12-24-26(15-18)23(27)14-22(30-24)17-7-11-20(28-3)21(13-17)29-4/h5,7-8,11-15,19,24,30H,6,9-10H2,1-4H3
InChIKeyLIKPFIRCQXBUBR-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.39
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (PubChem CID 144885475) has the molecular formula C24H29N2O3P and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
PubChem CID144885475
Molecular FormulaC24H29N2O3P
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(C4=CCC(N(C)C)CC4)C=CC3P2)cc1OC
InChIInChI=1S/C24H29N2O3P/c1-25(2)19-9-5-16(6-10-19)18-8-12-24-26(15-18)23(27)14-22(30-24)17-7-11-20(28-3)21(13-17)29-4/h5,7-8,11-15,19,24,30H,6,9-10H2,1-4H3
InChIKeyLIKPFIRCQXBUBR-UHFFFAOYSA-N
XLogP4.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123342566
4-[2-(3,4-dimethoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 141381138
butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane
CID 144885290
4-(4-methoxyphenyl)-N,N-dimethylcyclohex-3-en-1-amine
CID 142398522
7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 142362190
2-(4-methoxy-3-methylphenyl)-9-methyl-7-(1,2,3,6-tetrahydropyridin-4-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885512
2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 135158885
7-[4-(dimethylamino)cyclohexen-1-yl]-2-[4-methoxy-3-(2-methylcyclopropyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 123613803
8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123498856
(1R)-4-(3-bromophenyl)-N,N-dimethylcyclohex-3-en-1-amine
CID 129387312
3-[4-(dimethylamino)cyclohexen-1-yl]-5-fluoroaniline
CID 58852362
4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79119947

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (CID 144885475) is 2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is COc1ccc(C2=CC(=O)N3C=C(C4=CCC(N(C)C)CC4)C=CC3P2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The InChIKey is LIKPFIRCQXBUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2O3P/c1-25(2)19-9-5-16(6-10-19)18-8-12-24-26(15-18)23(27)14-22(30-24)17-7-11-20(28-3)21(13-17)29-4/h5,7-8,11-15,19,24,30H,6,9-10H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one has a molecular weight of 424.48 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is sourced from PubChem (CID 144885475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).